! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S    0.3761026316  -2.2997964043   0.8241202550
O    0.9641565888  -2.3409131559   2.1411633039
O   -0.6627319109  -3.2273955337   0.4374913014
O    1.7470399222  -1.2737107175  -2.8111153572
O    1.3762046493   0.4635505711   1.3278624458
O   -4.6601708803  -0.4529711318  -0.1347513864
O   -4.3704165725   4.0519687002   0.9383307592
N    1.5694979523  -2.4572508717  -0.2827235192
N    2.2090093950   0.8898117312  -2.3920992816
N   -0.3523092999  -0.8134440574   0.5927894470
N   -0.6151437967   1.4630437245   0.9709952392
N   -2.6371159177   0.4728453664   0.3948844956
N   -2.4821743654   2.7618788556   0.9492221587
C    2.8473039235  -1.8588462126  -0.1547611506
C    3.2534906242  -0.8599583625  -1.0471526017
C    2.3393495165  -0.4181245232  -2.1437564904
C    3.7222894084  -2.3210149001   0.8179987482
C    4.5549488264  -0.3740734988  -0.9667683563
C    5.0026329301  -1.7988584961   0.9069729998
C    5.4270832291  -0.8336084719   0.0065484151
C    1.4268127307   1.3133739750  -3.5391103327
C    2.6324524776   1.9605278154  -1.5087513869
C    0.2144651917   0.3661538365   0.9922174141
C   -1.9753855635   1.5578209895   0.7586036962
C   -3.9483473216   0.6040559789   0.2167355426
C   -3.7896048082   2.8774032929   0.7610137827
C   -4.6003357777   1.8124191251   0.3868194884
C   -4.0045534910  -1.7111962711  -0.2816113419
C   -3.5765265896   5.1663888378   1.3399134689
H    1.2157189796  -2.4662456283  -1.2384408722
H    3.4154763986  -3.1088943152   1.4905404292
H    4.8974323432   0.3690118437  -1.6749395493
H    5.6767348175  -2.1688681820   1.6675490144
H    6.4348459275  -0.4447578562   0.0541592584
H   -1.3555473714  -0.8005361323   0.3595725492
H    1.5246881558   0.6125067003  -4.3631441310
H    1.7929525562   2.2820380897  -3.8743888731
H    0.3686309656   1.4151317642  -3.2891047453
H    1.7971126483   2.6445029176  -1.3553415051
H    2.9327500607   1.5879814813  -0.5364133318
H    3.4581091137   2.5273623916  -1.9400125134
H   -5.6653981046   1.9190651398   0.2430347384
H   -3.2499526219  -1.6832239286  -1.0676403201
H   -4.7816930164  -2.4151420129  -0.5651986978
H   -3.5554627173  -2.0414190387   0.6551850381
H   -3.0943887030   4.9924567763   2.3011813940
H   -4.2683402590   5.9987134986   1.4335668159
H   -2.8203625861   5.4116524509   0.5950578350
H   -0.1675838715   2.3233314424   1.2585017543
*